N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 354942
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)cn2c(ncc2)cc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1ccc2n(c1)ccn2)C)C
• InChI: InChI=1S/C18H20N4O/c1-13-6-7-19-16(10-13)11-14(2)21(3)18(23)15-4-5-17-20-8-9-22(17)12-15/h4-10,12,14H,11H2,1-3H3
• InChIKey: QCFYSBSEIRPXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9877674
• LogD (pH = 7.4): 1.7851706
• Log P: 1.8128235
• 摩尔折射率: 90.9011 cm^3
• 极化性: 33.942604 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.28
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4